3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

C104H119BrCl2F6N28O4 — CID 159779804

About 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (PubChem CID 159779804) has the molecular formula C104H119BrCl2F6N28O4 and a molecular weight of 2090.09 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

Molecular Properties

• Compound Name: 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
• PubChem CID: 159779804
• Molecular Formula: C104H119BrCl2F6N28O4
• Molecular Weight: 2090.09 g/mol
• Exact Mass: 2086.84
• IUPAC Name: 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
• SMILES: Cc1nc(Cl)ccc1Br.Cc1nc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCNCC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCNCC1
• InChI: InChI=1S/C31H36F2N8O2.2C26H28F2N8.C15H22ClN3O2.C6H5BrClN/c1-18-22(39-11-13-40(14-12-39)29(42)43-30(2,3)4)7-8-24(35-18)36-28-34-17-21(33)26(38-28)19-15-20(32)27-23(16-19)41-25(37-27)9-10-31(41,5)6;2*1-15-19(35-10-8-29-9-11-35)4-5-21(31-15)32-25-30-14-18(28)23(34-25)16-12-17(27)24-20(13-16)36-22(33-24)6-7-26(36,2)3;1-11-12(5-6-13(16)17-11)18-7-9-19(10-8-18)14(20)21-15(2,3)4;1-4-5(7)2-3-6(8)9-4/h7-8,15-17H,9-14H2,1-6H3,(H,34,35,36,38);2*4-5,12-14,29H,6-11H2,1-3H3,(H,30,31,32,34);5-6H,7-10H2,1-4H3;2-3H,1H3
• InChIKey: NHFBZQLTTYIREY-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 327.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.09
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The IUPAC name of 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (CID 159779804) is 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

What is the SMILES notation for 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The canonical SMILES for 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is Cc1nc(Cl)ccc1Br.Cc1nc(Cl)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCNCC1.Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCNCC1.

What is the InChIKey of 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

The InChIKey is NHFBZQLTTYIREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2.2C26H28F2N8.C15H22ClN3O2.C6H5BrClN/c1-18-22(39-11-13-40(14-12-39)29(42)43-30(2,3)4)7-8-24(35-18)36-28-34-17-21(33)26(38-28)19-15-20(32)27-23(16-19)41-25(37-27)9-10-31(41,5)6;2*1-15-19(35-10-8-29-9-11-35)4-5-21(31-15)32-25-30-14-18(28)23(34-25)16-12-17(27)24-20(13-16)36-22(33-24)6-7-26(36,2)3;1-11-12(5-6-13(16)17-11)18-7-9-19(10-8-18)14(20)21-15(2,3)4;1-4-5(7)2-3-6(8)9-4/h7-8,15-17H,9-14H2,1-6H3,(H,34,35,36,38);2*4-5,12-14,29H,6-11H2,1-3H3,(H,30,31,32,34);5-6H,7-10H2,1-4H3;2-3H,1H3.

What are the key properties of 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?

3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) has a molecular weight of 2090.09 g/mol, XLogP of 20.48, 13 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-chloro-2-methylpyridine;tert-butyl 4-(6-chloro-2-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate;bis(5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is sourced from PubChem (CID 159779804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).